Cholesteryl P-Bis(2-Chloroethyl)Aminophenylacetate

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Properties Simple | Detailed

Formula C39H59Cl2NO2
IUPAC Name [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(1r)-1-methylhept-6-ynyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethynyl)amino]benzene-2,3,5,6-tetraid-1-yl]acetate
Molecular Mass 644.797 g·mol−1
Heat of Formation -711.8 ± 16.7 kJ·mol−1
Dipole Moment 2.77 ± 1.08 D
Volume 830.71 Å 3
Surface Area 672.7 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 3.07 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta)-cholest-5-en-3-yl {4-[bis(2-chloroethyl)amino]phenyl}acetate
  • 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
  • [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
  • [p-[bis(2-chloroethyl)amino]phenyl]acetic acid cholesterol ester
  • acetic acid, [4-[bis(2-chloroethyl)amino]phenyl]-, cholesteryl ester
  • cholest-5-en-3-ol (3.beta.)-, 4-[bis(2-chloroethyl)amino]benzeneacetate
  • cholest-5-en-3-ol, (3.beta.)-, 4-[bis(2-chloroethyl)amino]benzeneacetate
  • cholesterol, [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • cholesteryl [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • fenesterin
  • n-[p-[bis(2-chloroethyl)amino]phenyl]acetic acid chlestorol ester
  • phenesterin
CAS Number(s)
  • 3546-10-9
InChIKey SPJCRMJCFSJKDE-ZWBUGVOYSA-N
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